methyl 2-hydroxy-4-(4-methylanilino)-4-oxo-2-(trifluoromethyl)butanoate

C13H14F3NO4 — CID 3127874

IUPACmethyl 2-hydroxy-4-(4-methylanilino)-4-oxo-2-(trifluoromethyl)butanoate
SMILESCOC(=O)C(O)(CC(=O)Nc1ccc(C)cc1)C(F)(F)F
InChIInChI=1S/C13H14F3NO4/c1-8-3-5-9(6-4-8)17-10(18)7-12(20,11(19)21-2)13(14,15)16/h3-6,20H,7H2,1-2H3,(H,17,18)
InChIKeyPPBKDGAQZIXCPN-UHFFFAOYSA-N
MW305.25 g/mol
LogP1.79
Rot. Bonds4

About methyl 2-hydroxy-4-(4-methylanilino)-4-oxo-2-(trifluoromethyl)butanoate

methyl 2-hydroxy-4-(4-methylanilino)-4-oxo-2-(trifluoromethyl)butanoate (PubChem CID 3127874) has the molecular formula C13H14F3NO4 and a molecular weight of 305.25 g/mol. Its IUPAC name is methyl 2-hydroxy-4-(4-methylanilino)-4-oxo-2-(trifluoromethyl)butanoate.

Molecular Properties

Compound Namemethyl 2-hydroxy-4-(4-methylanilino)-4-oxo-2-(trifluoromethyl)butanoate
PubChem CID3127874
Molecular FormulaC13H14F3NO4
Molecular Weight305.25 g/mol
Exact Mass305.09
IUPAC Namemethyl 2-hydroxy-4-(4-methylanilino)-4-oxo-2-(trifluoromethyl)butanoate
SMILESCOC(=O)C(O)(CC(=O)Nc1ccc(C)cc1)C(F)(F)F
InChIInChI=1S/C13H14F3NO4/c1-8-3-5-9(6-4-8)17-10(18)7-12(20,11(19)21-2)13(14,15)16/h3-6,20H,7H2,1-2H3,(H,17,18)
InChIKeyPPBKDGAQZIXCPN-UHFFFAOYSA-N
XLogP1.79
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.25
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-hydroxy-4-(4-methylanilino)-4-oxo-2-(trifluoromethyl)butanoate?
The IUPAC name of methyl 2-hydroxy-4-(4-methylanilino)-4-oxo-2-(trifluoromethyl)butanoate (CID 3127874) is methyl 2-hydroxy-4-(4-methylanilino)-4-oxo-2-(trifluoromethyl)butanoate.
What is the SMILES notation for methyl 2-hydroxy-4-(4-methylanilino)-4-oxo-2-(trifluoromethyl)butanoate?
The canonical SMILES for methyl 2-hydroxy-4-(4-methylanilino)-4-oxo-2-(trifluoromethyl)butanoate is COC(=O)C(O)(CC(=O)Nc1ccc(C)cc1)C(F)(F)F.
What is the InChIKey of methyl 2-hydroxy-4-(4-methylanilino)-4-oxo-2-(trifluoromethyl)butanoate?
The InChIKey is PPBKDGAQZIXCPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3NO4/c1-8-3-5-9(6-4-8)17-10(18)7-12(20,11(19)21-2)13(14,15)16/h3-6,20H,7H2,1-2H3,(H,17,18).
What are the key properties of methyl 2-hydroxy-4-(4-methylanilino)-4-oxo-2-(trifluoromethyl)butanoate?
methyl 2-hydroxy-4-(4-methylanilino)-4-oxo-2-(trifluoromethyl)butanoate has a molecular weight of 305.25 g/mol, XLogP of 1.79, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-hydroxy-4-(4-methylanilino)-4-oxo-2-(trifluoromethyl)butanoate is sourced from PubChem (CID 3127874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).